Role of screening in the density functional applied to transition-metal defects in semiconductors

Role of screening in the density functional applied to transition-metal defects in semiconductors, 2013, Physical Review B. We study selected transition-metal-related point defects in silicon and silicon carbide semiconductors by a range-separated hybrid density functional (HSE06). We find that HSE06 does not fulfill the generalized Koopmans' theorem for… CONTINUE READING